5-({[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 636121
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1c2c(nc(n1)COC)n(nc2)C)C
• Canonical SMILES: COCc1nc(NCc2ccc3c(c2)n(C)c(=O)n3C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H21N7O2/c1-23-13-6-5-11(7-14(13)24(2)18(23)26)8-19-16-12-9-20-25(3)17(12)22-15(21-16)10-27-4/h5-7,9H,8,10H2,1-4H3,(H,19,21,22)
• InChIKey: CFLLPYITACQPBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-({[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-({[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}methyl)-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 摩尔折射率: 114.2723 cm^3
• 极化性: 38.034286 Å^3
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.300053
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.804427
• LogD (pH = 7.4): 1.8044369
• Log P: 1.804437

Provided by Chembridge

• 极化表面积: 91.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.66